(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide

C21H24F3N3O3S — CID 130245117

IUPAC(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCN(CC(=O)Nc2ccccc2)C1)c1ccc(OCC(F)(F)F)s1
InChIInChI=1S/C21H24F3N3O3S/c1-14(17-7-8-19(31-17)30-13-21(22,23)24)25-20(29)15-9-10-27(11-15)12-18(28)26-16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3,(H,25,29)(H,26,28)/t14-,15-/m1/s1
InChIKeyZOUDLPWPTUPRGV-HUUCEWRRSA-N
MW455.50 g/mol
LogP3.83
Rot. Bonds8

About (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide

(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 130245117) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID130245117
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CCN(CC(=O)Nc2ccccc2)C1)c1ccc(OCC(F)(F)F)s1
InChIInChI=1S/C21H24F3N3O3S/c1-14(17-7-8-19(31-17)30-13-21(22,23)24)25-20(29)15-9-10-27(11-15)12-18(28)26-16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3,(H,25,29)(H,26,28)/t14-,15-/m1/s1
InChIKeyZOUDLPWPTUPRGV-HUUCEWRRSA-N
XLogP3.83
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 135377823
1-(2-anilino-2-oxoethyl)-N-phenylpiperidine-3-carboxamide
CID 17496230
2,2,2-trifluoroethyl 4-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 32695486
2-(1-methylbenzimidazol-2-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 130245175
3-pyridin-2-yl-N-[1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]butanamide
CID 130245239
1-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 18089114
N-tert-butyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 166602036
(3S)-1-(2-methylpropyl)-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 174863774
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134233
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134379
2-(4-ethoxypiperidin-1-yl)-N-phenylacetamide
CID 47358518
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 86913235

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide (CID 130245117) is (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CCN(CC(=O)Nc2ccccc2)C1)c1ccc(OCC(F)(F)F)s1.
What is the InChIKey of (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is ZOUDLPWPTUPRGV-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-14(17-7-8-19(31-17)30-13-21(22,23)24)25-20(29)15-9-10-27(11-15)12-18(28)26-16-5-3-2-4-6-16/h2-8,14-15H,9-13H2,1H3,(H,25,29)(H,26,28)/t14-,15-/m1/s1.
What are the key properties of (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide?
(3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-anilino-2-oxoethyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130245117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).